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Issue 4, 1994
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A crystallographic AM1 and PM3 SCF-MO investigation of strong OH ⋯π-alkene and alkyne hydrogen bonding interactions

Abstract

A search of the Cambridge structural database reveals eleven alkenes and two alkynes in which particularly short OH ⋯π-facial hydrogen bonding occurs, a feature largely unrecognised in the original reports of these structures. A wide structural diversity is found for these structures, and in two cases, the π-facial bonding may be associated with anomalous reported reactivity. Semi-empirical AM1 and PM3 SCF-MO calculations tend to overestimate the C ⋯ H distances in these structures, and very probably underestimate the energies of OH ⋯π interaction.

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Article type: Paper
DOI: 10.1039/P29940000703
Citation: J. Chem. Soc., Perkin Trans. 2, 1994,0, 703-707
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    A crystallographic AM1 and PM3 SCF-MO investigation of strong OH ⋯π-alkene and alkyne hydrogen bonding interactions

    H. S. Rzepa, M. H. Smith and M. L. Webb, J. Chem. Soc., Perkin Trans. 2, 1994, 0, 703
    DOI: 10.1039/P29940000703

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